(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one

C26H20ClN3O3S2 — CID 135641861

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C26H20ClN3O3S2/c1-2-33-23-14-16(7-12-22(23)31)13-19-21(15-34-18-10-8-17(27)9-11-18)29-30(25(19)32)26-28-20-5-3-4-6-24(20)35-26/h3-14,31H,2,15H2,1H3/b19-13+
InChIKeyXDNXKQOUOYZIJA-CPNJWEJPSA-N
MW522.05 g/mol
LogP6.63
Rot. Bonds7

About (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one

(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one (PubChem CID 135641861) has the molecular formula C26H20ClN3O3S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
PubChem CID135641861
Molecular FormulaC26H20ClN3O3S2
Molecular Weight522.05 g/mol
Exact Mass521.06
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
SMILESCCOc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C26H20ClN3O3S2/c1-2-33-23-14-16(7-12-22(23)31)13-19-21(15-34-18-10-8-17(27)9-11-18)29-30(25(19)32)26-28-20-5-3-4-6-24(20)35-26/h3-14,31H,2,15H2,1H3/b19-13+
InChIKeyXDNXKQOUOYZIJA-CPNJWEJPSA-N
XLogP6.63
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 4011107
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1307403
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one (CID 135641861) is (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is XDNXKQOUOYZIJA-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H20ClN3O3S2/c1-2-33-23-14-16(7-12-22(23)31)13-19-21(15-34-18-10-8-17(27)9-11-18)29-30(25(19)32)26-28-20-5-3-4-6-24(20)35-26/h3-14,31H,2,15H2,1H3/b19-13+.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 522.05 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 135641861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).